Supporting material of "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints" (Q6719522)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Supporting material of "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints" |
Dataset published at Zenodo repository. |
Statements
Supporting material of the paper A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints. The directory is fully documented with README files. Differences of V2.0 with V1.0: Due to a software bug we had to re-parametrize the ligands whose torsions were parametized with ANI-2.X (ligand 6 and 7). During the peer reviewing process we also parametrized with ANI-2.X and docked ligand 8.
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27 February 2023
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v2.0
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